ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate

C28H47FN4O4Si2 — CID 67494327

IUPACethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate
SMILESCCOC(=O)C(F)=C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1
InChIInChI=1S/C28H47FN4O4Si2/c1-8-37-28(34)27(29)23-11-9-22(10-12-23)24-19-26(33-25(31-24)13-14-30-33)32(20-35-15-17-38(2,3)4)21-36-16-18-39(5,6)7/h13-14,19,22H,8-12,15-18,20-21H2,1-7H3/b27-23-
InChIKeyWOXKDXGSVRMMTN-VYIQYICTSA-N
MW578.88 g/mol
LogP6.60
Rot. Bonds14

About ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate (PubChem CID 67494327) has the molecular formula C28H47FN4O4Si2 and a molecular weight of 578.88 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate
PubChem CID67494327
Molecular FormulaC28H47FN4O4Si2
Molecular Weight578.88 g/mol
Exact Mass578.31
IUPAC Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate
SMILESCCOC(=O)C(F)=C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1
InChIInChI=1S/C28H47FN4O4Si2/c1-8-37-28(34)27(29)23-11-9-22(10-12-23)24-19-26(33-25(31-24)13-14-30-33)32(20-35-15-17-38(2,3)4)21-36-16-18-39(5,6)7/h13-14,19,22H,8-12,15-18,20-21H2,1-7H3/b27-23-
InChIKeyWOXKDXGSVRMMTN-VYIQYICTSA-N
XLogP6.60
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate?
The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate (CID 67494327) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate is CCOC(=O)C(F)=C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.
What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate?
The InChIKey is WOXKDXGSVRMMTN-VYIQYICTSA-N. The full InChI is InChI=1S/C28H47FN4O4Si2/c1-8-37-28(34)27(29)23-11-9-22(10-12-23)24-19-26(33-25(31-24)13-14-30-33)32(20-35-15-17-38(2,3)4)21-36-16-18-39(5,6)7/h13-14,19,22H,8-12,15-18,20-21H2,1-7H3/b27-23-.
What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate?
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate has a molecular weight of 578.88 g/mol, XLogP of 6.60, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate is sourced from PubChem (CID 67494327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).